Title：Computational Discovery and Design of Novel Materials for Energy and Electronics Applications

Speaker：Aijun Du

Queensland University of Technology

Time：March 21, 2019 (Thursday) 14:00 PM

Venue：Central Campus, Tang Aoqing Building C Area 603 Lecture Hall

Abstract：

Significant research progress in the field of 2D materials has been made in recent years following the discovery of graphene. Such materials at reduced dimension possesses well-known quantum confinement, which have significant impact on materials’ electronic structure and catalysis properties. My recent research aims to provide in‐depth understanding of material properties at atomic/molecular level and develop novel strategies to manipulate electronic structure of novel materials through computational physics/chemistry. These include (i) predicting novel 2D boron hydride nanosheets with Dirac cone band using CALYPSO and our theoretical work was further verified in most recent experiment; (ii) predicting a number of novel symmetry-protected Dirac half metallic materials for potential spintronics applications; (iii) predicting 2D MXene as an efficient catalyst for hydrogen evolution reaction which was proved by experiment; (iv) predicting novel single atom decorated porous carbon nitride for carbon dioxide conversion.